Geometry & MOs

Info

ID:

414833

PubChem CID:

135087805

Reduced:

N7O7C39H53 (1)

Stoich.:

A7B7C39D53 (1)

Weight, g/mol:

358.204513

ΔHf, kcal/mol:

-288.76

Dipole, Da:

9.08

IP(EA), eV:

 -8.73(-0.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3aR,4R,7aS)-4-phenyl-2-(quinolin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@H](CN(CC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)OC)CC(C)C)CC3=CNC4=CC=CC=C43)C(=O)C)C(C)C

DOS

IR

Vibrations